SEQ2FUN

BioLiP

PDB CCD ID: GQX
Number of entries in BioLiP: 3
Chemical formula: C13 H15 N5 O S
InChI: InChI=1S/C13H15N5OS/c1-6-10-7(3-2-4-9(10)19)11(16-6)8-5-20-13(17-8)18-12(14)15/h5,16H,2-4H2,1H3,(H4,14,15,17,18)
InChIKey: KCVACUMTAXEALK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(c2CCCC(=O)c12)c3csc(N=C(N)N)n3
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CCCC2=O
Name:2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine
ChEMBL: CHEMBL5192710
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).